GENERAL INFO

Title: 000234587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClOS2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1723.00776594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6469 -0.0939 2.3282 3.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7760 -107.1180 -117.9183 -1.4231 3.6014 1.7416

JOB |

Energies

Energy Value Units
SCF Done: -1723.00773929 Eh
Zero-point correction 0.272346 Eh
Thermal correction to Energy 0.291446 Eh
Thermal correction to Enthalpy 0.292390 Eh
Thermal correction to Gibbs Free Energy 0.219615 Eh
Sum of electronic and zero-point Energies -1722.735393 Eh
Sum of electronic and thermal Energies -1722.716293 Eh
Sum of electronic and thermal Enthalpies -1722.715349 Eh
Sum of electronic and thermal Free Energies -1722.788124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5056 -2.4422 0.4408 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3859 -119.2297 -107.0555 -2.6564 -0.5096 1.2865

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